#------------------------------------------------------------------------------
#$Date: 2025-03-08 05:09:39 +0200 (Sat, 08 Mar 2025) $
#$Revision: 298345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300758.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300758
loop_
_publ_author_name
'Kleemiss, Florian'
'Meurer, Florian'
'Shenderovich, Ilya G.'
'Bodensteiner, Michael'
_publ_section_title
;
 The use of effective core potentials in Hirshfeld atom refinement: making
 quantum crystallography faster in NoSpherA2
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576725000901
_journal_volume                  58
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Au I4, C18 H16 O P, C18 H15 O P'
_chemical_formula_sum            'C36 H31 Au I4 O2 P2'
_chemical_formula_weight         1262.178
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2024-09-24
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.09.02 svn.r9ddf420b for OlexSys, GUI svn.r7016)
;
_cell_angle_alpha                102.0929(5)
_cell_angle_beta                 112.8397(6)
_cell_angle_gamma                90.4679(4)
_cell_formula_units_Z            1
_cell_length_a                   9.23767(5)
_cell_length_b                   10.52981(5)
_cell_length_c                   10.54412(7)
_cell_measurement_reflns_used    80913
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      63.3590
_cell_measurement_theta_min      2.3970
_cell_volume                     919.677(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.59a 64-bit (release 16-06-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 -16.00   0.50    4.00    --  -55.99 102.00 -52.00  106
  2  ω     17.00  70.00   0.50    4.00    --   56.78-102.00-155.00  106
  3  ω    -84.00 -31.00   0.50    4.00    --  -70.76 102.00 -52.00  106
  4  ω     31.00  85.00   0.50    4.00    --   71.22-102.00-155.00  108
  5  ω     44.00  75.00   0.50    4.00    --   38.00  72.00  33.45   62
  6  ω     53.00  84.00   0.50    4.00    --   46.00  70.00  96.35   62
  7  ω    -96.00 -63.00   0.50    4.00    --  -54.00 -60.00 165.37   66
  8  ω   -101.00 -64.00   0.50    4.00    --  -54.00 -36.00 109.13   74
  9  ω   -105.00 -68.00   0.50    4.00    --  -58.00 -36.00  17.90   74
 10  ω     65.00  96.00   0.50    4.00    --   58.00  70.00 -23.68   62
 11  ω     65.00  96.00   0.50    4.00    --   58.00  71.00-125.82   62
 12  ω     65.00  96.00   0.50    4.00    --   58.00  70.00  62.85   62
 13  ω     65.00  96.00   0.50    4.00    --   58.00  70.00 124.38   62
 14  ω   -100.00 -67.00   0.50    4.00    --  -58.00 -60.00 -96.15   66
 15  ω   -108.00 -27.00   0.50    4.00    --  -63.37 152.00  -4.12  162
 16  ω   -109.00 -74.00   0.50    4.00    --  -63.37 -45.00-157.97   70
 17  ω   -105.00 -24.00   0.50    4.00    --  -63.37 147.00-136.88  162
 18  ω   -108.00 -74.00   0.50    4.00    --  -63.37 -46.00 179.27   68
 19  ω    -94.00 -20.00   0.50    4.00    --  -63.37 129.00 115.49  148
 20  ω    -88.00 -20.00   0.50    4.00    --  -63.37 117.00-160.94  136
 21  ω   -108.00 -75.00   0.50    4.00    --  -63.37 -50.00-136.56   66
 22  ω   -109.00 -76.00   0.50    4.00    --  -63.37 -41.00  75.58   66
 23  ω   -103.00 -23.00   0.50    4.00    --  -63.37 144.00 -60.59  160
 24  ω   -109.00 -76.00   0.50    4.00    --  -63.37 -41.00 -27.95   66
 25  ω   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00  10.87   66
 26  ω    -94.00 -20.00   0.50    4.00    --  -63.37 129.00 -64.96  148
 27  ω     71.00 102.00   0.50    4.00    --   64.00  70.00 -95.82   62
 28  ω     72.00 111.00   0.50    4.00    --   64.00  33.00   5.89   78
 29  ω     71.00 102.00   0.50    4.00    --   64.00  70.00 138.61   62
 30  ω     76.00 111.00   0.50    4.00    --   64.00  38.00 -38.04   70
 31  ω     22.00  85.00   0.50    4.00    --   64.00-111.00 119.95  126
 32  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 120.00  144
 33  ω   -108.00 -33.00   0.50    4.00    --  -70.76   0.00 -60.00  150
 34  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 -90.00  144
 35  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00 -30.00  144
 36  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00  30.00  144
 37  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00-150.00  144
 38  ω    -99.00 -27.00   0.50    4.00    --  -70.76 125.00   0.00  144
 39  ω   -108.00 -33.00   0.50    4.00    --  -70.76   0.00  30.00  150
 40  ω     28.00 100.00   0.50    4.00    --   71.22-125.00 -90.00  144
 41  ω     28.00 100.00   0.50    4.00    --   71.22-125.00-180.00  144
 42  ω     28.00 100.00   0.50    4.00    --   71.22-125.00 150.00  144
 43  ω     28.00 100.00   0.50    4.00    --   71.22-125.00 -60.00  144
 44  ω     28.00 100.00   0.50    4.00    --   71.22-125.00  30.00  144
 45  ω     28.00 100.00   0.50    4.00    --   71.22-125.00 -30.00  144
 46  ω     28.00 100.00   0.50    4.00    --   71.22-125.00-120.00  144
 47  ω    -15.00  14.00   0.50    4.00    --   -2.00 102.00 -37.28   58
 48  ω    -48.00 -22.00   0.50    4.00    --  -10.00 142.00  72.43   52
 49  ω      7.00  34.00   0.50    4.00    --   14.00  93.00  -4.87   54
 50  ω    -12.00  21.00   0.50    4.00    --  -14.00  80.00 -37.45   66
 51  ω      7.00  34.00   0.50    4.00    --   14.00  93.00 127.17   54
 52  ω     13.00  42.00   0.50    4.00    --   18.00  91.00 -62.37   58
 53  ω     17.00  43.00   0.50    4.00    --   22.00  90.00-116.64   52
 54  ω     17.00  43.00   0.50    4.00    --   22.00  90.00  20.96   52
 55  ω     17.00  43.00   0.50    4.00    --   22.00  90.00-176.09   52
 56  ω     29.00  61.00   0.50    4.00    --   26.00  77.00 130.82   64
 57  ω     32.00  63.00   0.50    4.00    --   26.00  72.00  80.66   62
 58  ω     37.00  69.00   0.50    4.00    --   34.00  77.00 -55.61   64
 59  ω     38.00  70.00   0.50    4.00    --   34.00  76.00 175.71   64
 60  ω     42.00  74.00   0.50    4.00    --   38.00  76.00 132.79   64
 61  ω     45.00  76.00   0.50    4.00    --   38.00  70.00-159.31   62
 62  ω     41.00  73.00   0.50    4.00    --   38.00  77.00  80.01   64
 63  ω     44.00  75.00   0.50    4.00    --   38.00  73.00  -2.98   62
 64  ω     45.00  77.00   0.50    4.00    --   42.00  77.00-119.24   64
 65  ω     46.00  78.00   0.50    4.00    --   42.00  76.00 -43.14   64
 66  ω     45.00  77.00   0.50    4.00    --   42.00  77.00 148.67   64
 67  ω     45.00  77.00   0.50    4.00    --   42.00  77.00 -85.78   64
 68  ω     46.00  78.00   0.50    4.00    --   42.00  76.00-132.76   64
 69  ω     49.00  81.00   0.50    4.00    --   46.00  77.00  -4.37   64
 70  ω     54.00  85.00   0.50    4.00    --   46.00  68.00  53.27   62
 71  ω     62.00  93.00   0.50    4.00    --   54.00  69.00  21.69   62
 72  ω     62.00  93.00   0.50    4.00    --   54.00  68.00 -36.30   62
 73  ω    -93.00 -18.00   0.50    4.00    --  -55.99   0.00 -30.00  150
 74  ω    -93.00 -18.00   0.50    4.00    --  -55.99   0.00-150.00  150
 75  ω    -93.00 -18.00   0.50    4.00    --  -55.99   0.00  60.00  150
 76  ω     25.00 102.00   0.50    4.00    --   56.78  15.00 -90.00  154
 77  ω     19.00  65.00   0.50    4.00    --   56.78 -95.00 150.00   92
 78  ω     65.00  96.00   0.50    4.00    --   58.00  71.00  49.26   62
 79  ω     66.00  97.00   0.50    4.00    --   58.00  68.00  96.09   62
 80  ω     63.00  95.00   0.50    4.00    --   58.00  74.00-152.81   64
 81  ω     65.00  96.00   0.50    4.00    --   58.00  70.00 -55.90   62
 82  ω    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00   0.17   62
 83  ω    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00 167.21   62
 84  ω   -110.00 -76.00   0.50    4.00    --  -63.37 -39.00  40.80   68
 85  ω   -108.00 -33.00   0.50    4.00    --  -70.76   0.00-150.00  150
 86  ω     17.00  43.00   0.50    4.00    --   18.00  84.00 146.49   52
 87  ω    -16.00  17.00   0.50    4.00    --  -18.00  80.00-155.93   66
 88  ω    -18.00  17.00   0.50    4.00    --  -18.00  82.00 130.15   70
 89  ω     17.00  43.00   0.50    4.00    --   22.00  90.00  50.96   52
 90  ω     29.00  61.00   0.50    4.00    --   26.00  77.00 -97.52   64
 91  ω     29.00  61.00   0.50    4.00    --   26.00  77.00-145.54   64
 92  ω     36.00  67.00   0.50    4.00    --   30.00  72.00 163.85   62
 93  ω     34.00  66.00   0.50    4.00    --   30.00  76.00  -3.07   64
 94  ω     34.00  66.00   0.50    4.00    --   30.00  76.00  22.97   64
 95  ω     33.00  65.00   0.50    4.00    --   30.00  77.00 -28.03   64
 96  ω     37.00  69.00   0.50    4.00    --   34.00  77.00-147.09   64
 97  ω    -71.00 -40.00   0.50    4.00    --  -34.00 -72.00  17.22   62
 98  ω     39.00  71.00   0.50    4.00    --   34.00  74.00 115.25   64
 99  ω     43.00  75.00   0.50    4.00    --   38.00  74.00 -86.48   64
100  ω     46.00  78.00   0.50    4.00    --   42.00  76.00 110.44   64
101  ω     48.00  79.00   0.50    4.00    --   42.00  73.00  39.44   62
102  ω     45.00  77.00   0.50    4.00    --   42.00  77.00 -62.07   64
103  ω     54.00  85.00   0.50    4.00    --   46.00  67.00-174.07   62
104  ω     54.00  85.00   0.50    4.00    --   46.00  68.00-142.34   62
105  ω     53.00  84.00   0.50    4.00    --   46.00  71.00 -99.73   62
106  ω    -88.00 -57.00   0.50    4.00    --  -50.00 -70.00 141.34   62
107  ω    -88.00 -57.00   0.50    4.00    --  -50.00 -69.00  87.94   62
108  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00  64.42   62
109  ω     19.00  85.00   0.50    4.00    --   56.78-125.00  90.00  132
110  ω    -96.00 -65.00   0.50    4.00    --  -58.00 -70.00 138.30   62
111  ω    -93.00 -61.00   0.50    4.00    --  -58.00 -77.00-127.76   64
112  ω     65.00  96.00   0.50    4.00    --   58.00  70.00 106.95   62
113  ω     65.00  96.00   0.50    4.00    --   58.00  70.00 -73.92   62
114  ω     65.00  96.00   0.50    4.00    --   58.00  70.00-141.10   62
115  ω     66.00  97.00   0.50    4.00    --   58.00  68.00-102.03   62
116  ω    -98.00 -66.00   0.50    4.00    --  -62.00 -75.00  68.50   64
117  ω     69.00 100.00   0.50    4.00    --   62.00  70.00 -41.48   62
118  ω    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  38.81   62
119  ω   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00-158.03   66
120  ω   -110.00 -77.00   0.50    4.00    --  -63.37 -40.00 -10.45   66
121  ω     72.00 103.00   0.50    4.00    --   64.00  69.00  26.78   62
122  ω     67.00  99.00   0.50    4.00    --   64.00  77.00 -25.40   64
123  ω     69.00 101.00   0.50    4.00    --   64.00  74.00 123.04   64
124  ω     69.00 101.00   0.50    4.00    --   64.00  74.00 173.00   64
125  ω     29.00  61.00   0.50    4.00    --   26.00  77.00 -48.26   64
126  ω    -61.00 -29.00   0.50    4.00    --  -26.00 -77.00 -48.40   64
127  ω     36.00  67.00   0.50    4.00    --   30.00  73.00  61.13   62
128  ω    -67.00 -35.00   0.50    4.00    --  -30.00 -73.00-128.73   64
129  ω     36.00  67.00   0.50    4.00    --   30.00  72.00  88.48   62
130  ω     38.00  70.00   0.50    4.00    --   34.00  76.00-110.39   64
131  ω     38.00  70.00   0.50    4.00    --   34.00  76.00-128.54   64
132  ω     39.00  70.00   0.50    4.00    --   34.00  75.00  33.54   62
133  ω     44.00  75.00   0.50    4.00    --   38.00  73.00  69.94   62
134  ω     48.00  79.00   0.50    4.00    --   42.00  73.00  72.18   62
135  ω    -80.00 -49.00   0.50    4.00    --  -42.00 -69.00 -55.27   62
136  ω     49.00  80.00   0.50    4.00    --   42.00  70.00-170.87   62
137  ω    -77.00 -45.00   0.50    4.00    --  -42.00 -77.00  -7.05   64
138  ω     52.00  83.00   0.50    4.00    --   46.00  72.00 115.13   62
139  ω     54.00  85.00   0.50    4.00    --   46.00  68.00 -33.07   62
140  ω     54.00  85.00   0.50    4.00    --   46.00  69.00-113.92   62
141  ω     53.00  84.00   0.50    4.00    --   46.00  71.00 136.10   62
142  ω     58.00  89.00   0.50    4.00    --   50.00  67.00-157.75   62
143  ω    -90.00 -58.00   0.50    4.00    --  -50.00 -65.00 -56.77   64
144  ω    -87.00 -55.00   0.50    4.00    --  -50.00 -73.00  -9.77   64
145  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00 161.31   62
146  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  35.46   62
147  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  10.75   62
148  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -69.00  42.54   62
149  ω    -92.00 -61.00   0.50    4.00    --  -54.00 -70.00-116.79   62
150  ω     19.00  85.00   0.50    4.00    --   56.78-125.00-120.00  132
151  ω    -96.00 -65.00   0.50    4.00    --  -58.00 -70.00 -24.73   62
152  ω     65.00  96.00   0.50    4.00    --   58.00  70.00-132.14   62
153  ω     69.00 100.00   0.50    4.00    --   62.00  71.00-165.04   62
154  ω    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  51.59   62
155  ω   -102.00 -71.00   0.50    4.00    --  -63.37 -67.00-113.13   62
156  ω   -110.00 -51.00   0.50    4.00    --  -63.37 -24.00-159.90  118
157  ω   -100.00 -69.00   0.50    4.00    --  -63.37 -73.00 -89.60   62
158  ω   -110.00 -59.00   0.50    4.00    --  -63.37 -26.00 116.36  102
159  ω    -98.00 -67.00   0.50    4.00    --  -63.37 -77.00  14.22   62
160  ω     67.00  99.00   0.50    4.00    --   64.00  77.00 142.09   64
161  ω     71.00 102.00   0.50    4.00    --   64.00  70.00  93.44   62
162  ω     67.00  99.00   0.50    4.00    --   64.00  77.00  75.49   64
163  ω     33.00  80.00   0.50    4.00    --   71.22 -95.00 120.00   94
164  ω     19.00  65.00   0.50    4.00    --   56.78 -95.00 -60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0526722000
_diffrn_orient_matrix_UB_12      0.0153599000
_diffrn_orient_matrix_UB_13      -0.0633291000
_diffrn_orient_matrix_UB_21      0.0009749000
_diffrn_orient_matrix_UB_22      0.0643784000
_diffrn_orient_matrix_UB_23      0.0379354000
_diffrn_orient_matrix_UB_31      0.0650796000
_diffrn_orient_matrix_UB_32      0.0203120000
_diffrn_orient_matrix_UB_33      -0.0133404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54692
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9783
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.474
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       block
_exptl_crystal_F_000             581.500
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.089
_refine_diff_density_max         3.6783
_refine_diff_density_min         -2.5285
_refine_diff_density_rms         0.2197
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.360(8)
_refine_ls_d_res_high            0.4100
_refine_ls_d_res_low             9.4551
_refine_ls_goodness_of_fit_ref   0.9820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     535
_refine_ls_number_reflns         54692
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.9819
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0087
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²+0.4064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.961
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                43904
_reflns_number_total             54692
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            woz5004.cif
_cod_data_source_block           Ph3PO2HAuI4_IAM
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               2300758
_chemical_oxdiff_formula         'Au0.5 P C20 I2 O2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 H00A, O00A, P006
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C017(H017), C018(H018), C01A(H01A), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.174
_oxdiff_exptl_absorpt_empirical_full_min 0.653
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au01 Au 0.998183(2) 0.111198(2) 0.496043(2) 0.01480(3) Uani 1.000000 . .
I002 I 0.770424(5) 0.234329(5) 0.347244(5) 0.02251(6) Uani 1.000000 . .
I003 I 1.177137(5) 0.186543(5) 0.378138(5) 0.02289(7) Uani 1.000000 . .
I004 I 0.818513(5) 0.035878(5) 0.613806(5) 0.02322(7) Uani 1.000000 . .
I005 I 1.225539(5) -0.012638(5) 0.645060(5) 0.02354(7) Uani 1.000000 . .
P006 P 0.74727(4) 0.61177(4) 0.69614(4) 0.01138(7) Uani 1.000000 . U
P007 P 0.24812(4) 0.61098(4) 0.29547(4) 0.01142(7) Uani 1.000000 . .
C008 C 0.5507(2) 0.28410(19) 0.7341(2) 0.0218(4) Uani 1.000000 . .
H008 H 0.5094(2) 0.19894(19) 0.6769(2) 0.0262(4) Uiso 1.000000 R .
O00A O 0.63829(13) 0.60540(13) 0.54241(12) 0.0161(2) Uani 1.000000 . U
O00B O 0.35716(13) 0.61704(13) 0.44913(12) 0.0165(2) Uani 1.000000 . .
C00C C 0.22415(18) 0.45137(16) 0.18503(17) 0.0135(2) Uani 1.000000 . .
C00D C 0.3410(2) 0.2588(2) 0.1163(2) 0.0250(4) Uani 1.000000 . .
H00D H 0.4305(2) 0.2113(2) 0.1290(2) 0.0300(5) Uiso 1.000000 R .
C00E C 0.05817(17) 0.65147(17) 0.28770(16) 0.0131(2) Uani 1.000000 . .
C00F C 0.6095(2) 0.37401(18) 0.68248(19) 0.0184(3) Uani 1.000000 . .
H00F H 0.6081(2) 0.35050(18) 0.58994(19) 0.0221(4) Uiso 1.000000 R .
C00G C 1.1418(2) 0.42463(19) 0.7369(2) 0.0194(3) Uani 1.000000 . .
H00G H 1.1824(2) 0.34652(19) 0.7614(2) 0.0232(4) Uiso 1.000000 R .
C00H C 0.0645(2) 0.27463(18) -0.0083(2) 0.0211(4) Uani 1.000000 . .
H00H H -0.0351(2) 0.23780(18) -0.0803(2) 0.0253(4) Uiso 1.000000 R .
C00J C 0.5523(2) 0.31851(19) 0.8696(2) 0.0219(4) Uani 1.000000 . .
H00J H 0.5119(2) 0.25668(19) 0.9046(2) 0.0262(4) Uiso 1.000000 R .
C00K C 0.32412(18) 0.72318(16) 0.22468(17) 0.0135(2) Uani 1.000000 . .
C00L C 0.3830(2) 0.7795(2) 0.0380(2) 0.0223(4) Uani 1.000000 . .
H00L H 0.3832(2) 0.7563(2) -0.0539(2) 0.0267(5) Uiso 1.000000 R .
C00M C 0.1957(2) 0.20592(19) 0.0102(2) 0.0233(4) Uani 1.000000 . .
H00M H 0.1861(2) 0.12250(19) -0.0499(2) 0.0280(5) Uiso 1.000000 R .
C00N C 0.6727(2) 0.53370(18) 0.90338(17) 0.0165(3) Uani 1.000000 . .
H00N H 0.7146(2) 0.61856(18) 0.96110(17) 0.0198(3) Uiso 1.000000 R .
C00O C 1.2276(2) 0.5077(2) 0.7001(2) 0.0199(3) Uani 1.000000 . .
H00O H 1.3260(2) 0.4855(2) 0.6975(2) 0.0239(4) Uiso 1.000000 R .
C00P C 0.99580(19) 0.45527(18) 0.73830(19) 0.0166(3) Uani 1.000000 . .
H00P H 0.93619(19) 0.39770(18) 0.76236(19) 0.0200(3) Uiso 1.000000 R .
C00Q C 0.3562(2) 0.38141(18) 0.2044(2) 0.0193(3) Uani 1.000000 . .
H00Q H 0.4557(2) 0.41728(18) 0.2772(2) 0.0232(4) Uiso 1.000000 R .
C00R C -0.00000(19) 0.76763(17) 0.25349(19) 0.0164(3) Uani 1.000000 . .
H00R H 0.05995(19) 0.82521(17) 0.22978(19) 0.0197(3) Uiso 1.000000 R .
C00S C 0.6391(2) 0.84229(19) 0.7872(2) 0.0195(3) Uani 1.000000 . .
H00S H 0.5396(2) 0.80702(19) 0.7139(2) 0.0234(4) Uiso 1.000000 R .
C00T C 0.3221(2) 0.68843(19) 0.08797(18) 0.0173(3) Uani 1.000000 . .
H00T H 0.2796(2) 0.60374(19) 0.03001(18) 0.0207(3) Uiso 1.000000 R .
C00U C 0.0785(2) 0.39750(18) 0.07843(19) 0.0177(3) Uani 1.000000 . .
H00U H -0.0114(2) 0.44474(18) 0.06493(19) 0.0213(4) Uiso 1.000000 R .
C00V C 0.67102(18) 0.49959(16) 0.76691(16) 0.0131(2) Uani 1.000000 . .
C00W C 0.6129(2) 0.4433(2) 0.95421(19) 0.0206(3) Uani 1.000000 . .
H00W H 0.6133(2) 0.4665(2) 1.04642(19) 0.0247(4) Uiso 1.000000 R .
C00X C -0.17502(19) 0.5987(2) 0.32497(19) 0.0190(3) Uani 1.000000 . .
H00X H -0.23462(19) 0.5419(2) 0.34989(19) 0.0228(4) Uiso 1.000000 R .
C00Y C 0.7998(2) 1.0169(2) 0.9815(2) 0.0239(4) Uani 1.000000 . .
H00Y H 0.8093(2) 1.1004(2) 1.0414(2) 0.0286(5) Uiso 1.000000 R .
C00Z C -0.1459(2) 0.7985(2) 0.2543(2) 0.0202(3) Uani 1.000000 . .
H00Z H -0.1866(2) 0.8766(2) 0.2296(2) 0.0243(4) Uiso 1.000000 R .
C010 C 0.9176(2) 0.82483(18) 0.91372(19) 0.0180(3) Uani 1.000000 . .
H010 H 1.0073(2) 0.77724(18) 0.92733(19) 0.0216(4) Uiso 1.000000 R .
C011 C -0.03070(19) 0.56574(18) 0.32198(18) 0.0165(3) Uani 1.000000 . .
H011 H 0.00752(19) 0.48590(18) 0.34296(18) 0.0198(3) Uiso 1.000000 R .
C012 C 1.02622(19) 0.65661(19) 0.66993(18) 0.0168(3) Uani 1.000000 . .
H012 H 0.98794(19) 0.73644(19) 0.64897(18) 0.0201(3) Uiso 1.000000 R .
C013 C 0.6544(2) 0.9637(2) 0.8752(2) 0.0246(4) Uani 1.000000 . .
H013 H 0.5648(2) 1.0111(2) 0.8627(2) 0.0296(5) Uiso 1.000000 R .
C014 C 0.3859(2) 0.84834(18) 0.30919(19) 0.0178(3) Uani 1.000000 . .
H014 H 0.3881(2) 0.87164(18) 0.40200(19) 0.0213(4) Uiso 1.000000 R .
C015 C 0.93767(17) 0.57109(17) 0.70409(17) 0.0134(2) Uani 1.000000 . .
C016 C 0.9315(2) 0.9478(2) 1.0002(2) 0.0222(4) Uani 1.000000 . .
H016 H 1.0312(2) 0.9847(2) 1.0722(2) 0.0266(4) Uiso 1.000000 R .
C017 C 0.4434(2) 0.9040(2) 0.1220(2) 0.0223(4) Uani 1.000000 . .
H017 H 0.4842(2) 0.9655(2) 0.0869(2) 0.0268(4) Uiso 1.000000 R .
C018 C 1.1706(2) 0.6238(2) 0.66693(19) 0.0194(3) Uani 1.000000 . .
H018 H 1.2303(2) 0.6806(2) 0.64220(19) 0.0232(4) Uiso 1.000000 R .
C019 C 0.77089(19) 0.77146(17) 0.80653(17) 0.0142(2) Uani 1.000000 . .
C01A C -0.2326(2) 0.7145(2) 0.2916(2) 0.0199(3) Uani 1.000000 . .
H01A H -0.3311(2) 0.7365(2) 0.2941(2) 0.0238(4) Uiso 1.000000 R .
C6 C 0.4444(2) 0.93891(19) 0.2569(2) 0.0217(4) Uani 1.000000 . .
H6 H 0.4849(2) 1.02437(19) 0.3136(2) 0.0260(4) Uiso 1.000000 R .
H00A H 0.534(5) 0.608(5) 0.524(5) 0.035(11) Uiso 1.000000 . U
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0413
-1 0 -1 0.0494
0 2 -1 0.0482
2 0 -1 0.0649
0 -2 1 0.0512
-2 0 1 0.0854
-2 2 1 0.0864
1 2 -1 0.0499
2 -2 -1 0.0689
2 2 -1 0.0425
0 -2 -1 0.0423
0 -1 -1 0.0457
-1 -2 -2 0.0328
1 0 -2 0.0666
1 0 2 0.0436
4 -4 11 0.0409
-3 5 -12 0.0447
-1 1 0 0.0795
0 8 10 0.0618
-6 5 13 0.0710
-1 -2 14 0.0502
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I003 Au01 I002 89.2766(19) . . ?
I004 Au01 I002 90.6233(19) . . ?
I004 Au01 I003 179.8981(17) . . ?
I005 Au01 I002 179.810(2) . . ?
I005 Au01 I003 90.8917(19) . . ?
I005 Au01 I004 89.208(2) . . ?
C00V P006 O00A 110.84(7) . . ?
C015 P006 O00A 108.92(7) . . ?
C015 P006 C00V 109.22(8) . . ?
C019 P006 O00A 112.03(8) . . ?
C019 P006 C00V 107.76(8) . . ?
C019 P006 C015 108.00(8) . . ?
C00C P007 O00B 111.97(8) . . ?
C00E P007 O00B 108.92(7) . . ?
C00E P007 C00C 107.89(7) . . ?
C00K P007 O00B 110.94(7) . . ?
C00K P007 C00C 107.83(8) . . ?
C00K P007 C00E 109.21(8) . . ?
C00F C008 H008 119.95(11) . . ?
C00J C008 H008 119.95(11) . . ?
C00J C008 C00F 120.09(17) . . ?
H00A O00A P006 116(3) . . ?
C00Q C00C P007 118.82(12) . . ?
C00U C00C P007 121.47(13) . . ?
C00U C00C C00Q 119.69(16) . . ?
C00M C00D H00D 119.83(12) . . ?
C00Q C00D H00D 119.83(11) . . ?
C00Q C00D C00M 120.34(19) . . ?
C00R C00E P007 121.47(13) . . ?
C011 C00E P007 118.29(13) . . ?
C011 C00E C00R 120.20(15) . . ?
H00F C00F C008 120.00(11) . . ?
C00V C00F C008 120.00(17) . . ?
C00V C00F H00F 120.00(11) . . ?
C00O C00G H00G 119.92(11) . . ?
C00P C00G H00G 119.92(12) . . ?
C00P C00G C00O 120.15(18) . . ?
C00M C00H H00H 119.94(11) . . ?
C00U C00H H00H 119.94(11) . . ?
C00U C00H C00M 120.13(17) . . ?
H00J C00J C008 119.85(11) . . ?
C00W C00J C008 120.30(18) . . ?
C00W C00J H00J 119.85(12) . . ?
C00T C00K P007 121.66(13) . . ?
C014 C00K P007 118.29(13) . . ?
C014 C00K C00T 120.05(16) . . ?
C00T C00L H00L 119.78(11) . . ?
C017 C00L H00L 119.78(12) . . ?
C017 C00L C00T 120.44(19) . . ?
C00H C00M C00D 120.04(18) . . ?
H00M C00M C00D 119.98(12) . . ?
H00M C00M C00H 119.98(11) . . ?
C00V C00N H00N 120.00(10) . . ?
C00W C00N H00N 120.00(11) . . ?
C00W C00N C00V 119.99(16) . . ?
H00O C00O C00G 119.81(11) . . ?
C018 C00O C00G 120.39(16) . . ?
C018 C00O H00O 119.81(11) . . ?
H00P C00P C00G 120.19(12) . . ?
C015 C00P C00G 119.62(18) . . ?
C015 C00P H00P 120.19(10) . . ?
C00D C00Q C00C 119.67(16) . . ?
H00Q C00Q C00C 120.16(10) . . ?
H00Q C00Q C00D 120.16(11) . . ?
H00R C00R C00E 120.08(10) . . ?
C00Z C00R C00E 119.84(18) . . ?
C00Z C00R H00R 120.08(12) . . ?
C013 C00S H00S 120.11(11) . . ?
C019 C00S H00S 120.11(10) . . ?
C019 C00S C013 119.77(17) . . ?
C00L C00T C00K 119.34(17) . . ?
H00T C00T C00K 120.33(10) . . ?
H00T C00T C00L 120.33(11) . . ?
C00H C00U C00C 120.13(17) . . ?
H00U C00U C00C 119.94(10) . . ?
H00U C00U C00H 119.94(11) . . ?
C00F C00V P006 118.32(13) . . ?
C00N C00V P006 121.95(13) . . ?
C00N C00V C00F 119.72(16) . . ?
C00N C00W C00J 119.90(18) . . ?
H00W C00W C00J 120.05(12) . . ?
H00W C00W C00N 120.05(11) . . ?
C011 C00X H00X 119.85(12) . . ?
C01A C00X H00X 119.85(11) . . ?
C01A C00X C011 120.30(18) . . ?
C013 C00Y H00Y 120.02(12) . . ?
C016 C00Y H00Y 120.02(11) . . ?
C016 C00Y C013 119.95(18) . . ?
H00Z C00Z C00R 120.07(12) . . ?
C01A C00Z C00R 119.86(18) . . ?
C01A C00Z H00Z 120.07(11) . . ?
C016 C010 H010 120.12(11) . . ?
C019 C010 H010 120.12(11) . . ?
C019 C010 C016 119.76(17) . . ?
C00X C011 C00E 119.50(17) . . ?
H011 C011 C00E 120.25(10) . . ?
H011 C011 C00X 120.25(12) . . ?
C015 C012 H012 120.24(10) . . ?
C018 C012 H012 120.24(12) . . ?
C018 C012 C015 119.53(18) . . ?
C00Y C013 C00S 120.58(18) . . ?
H013 C013 C00S 119.71(11) . . ?
H013 C013 C00Y 119.71(12) . . ?
H014 C014 C00K 120.05(10) . . ?
C6 C014 C00K 119.90(16) . . ?
C6 C014 H014 120.05(11) . . ?
C00P C015 P006 121.55(13) . . ?
C012 C015 P006 118.21(13) . . ?
C012 C015 C00P 120.20(15) . . ?
C010 C016 C00Y 120.16(17) . . ?
H016 C016 C00Y 119.92(11) . . ?
H016 C016 C010 119.92(11) . . ?
H017 C017 C00L 119.85(12) . . ?
C6 C017 C00L 120.31(19) . . ?
C6 C017 H017 119.85(11) . . ?
C012 C018 C00O 120.08(18) . . ?
H018 C018 C00O 119.96(11) . . ?
H018 C018 C012 119.96(12) . . ?
C00S C019 P006 119.17(13) . . ?
C010 C019 P006 121.04(13) . . ?
C010 C019 C00S 119.77(16) . . ?
C00Z C01A C00X 120.28(16) . . ?
H01A C01A C00X 119.86(11) . . ?
H01A C01A C00Z 119.86(11) . . ?
C017 C6 C014 119.95(17) . . ?
H6 C6 C014 120.02(11) . . ?
H6 C6 C017 120.02(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 I002 2.62747(6) . ?
Au01 I003 2.62584(7) . ?
Au01 I004 2.62994(7) . ?
Au01 I005 2.63088(6) . ?
P006 O00A 1.5270(12) . ?
P006 C00V 1.7922(18) . ?
P006 C015 1.7880(16) . ?
P006 C019 1.7908(17) . ?
P007 O00B 1.5272(12) . ?
P007 C00C 1.7898(16) . ?
P007 C00E 1.7840(16) . ?
P007 C00K 1.7912(18) . ?
C008 H008 0.9500 . ?
C008 C00F 1.387(3) . ?
C008 C00J 1.393(3) . ?
O00A H00A 0.91(4) . ?
C00C C00Q 1.399(2) . ?
C00C C00U 1.393(2) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.387(3) . ?
C00D C00Q 1.393(3) . ?
C00E C00R 1.400(3) . ?
C00E C011 1.405(2) . ?
C00F H00F 0.9500 . ?
C00F C00V 1.402(2) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.384(3) . ?
C00G C00P 1.394(2) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.385(3) . ?
C00H C00U 1.392(3) . ?
C00J H00J 0.9500 . ?
C00J C00W 1.395(3) . ?
C00K C00T 1.404(2) . ?
C00K C014 1.399(2) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.395(3) . ?
C00L C017 1.390(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00V 1.402(2) . ?
C00N C00W 1.390(3) . ?
C00O H00O 0.9500 . ?
C00O C018 1.393(3) . ?
C00P H00P 0.9500 . ?
C00P C015 1.397(2) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.392(2) . ?
C00S H00S 0.9500 . ?
C00S C013 1.383(3) . ?
C00S C019 1.402(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.391(2) . ?
C00X C01A 1.392(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.389(3) . ?
C00Y C016 1.391(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.399(3) . ?
C010 H010 0.9500 . ?
C010 C016 1.392(3) . ?
C010 C019 1.401(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.401(2) . ?
C012 C018 1.391(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C6 1.396(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C6 1.390(3) . ?
C018 H018 0.9500 . ?
C01A H01A 0.9500 . ?
C6 H6 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P006 C00V C00F C008 179.42(14) . . . . ?
P006 C00V C00N C00W -179.70(15) . . . . ?
P006 C015 C00P C00G 177.07(14) . . . . ?
P006 C015 C012 C018 -176.18(13) . . . . ?
P006 C019 C00S C013 177.59(17) . . . . ?
P006 C019 C010 C016 -178.38(16) . . . . ?
P007 C00C C00Q C00D -177.84(17) . . . . ?
P007 C00C C00U C00H 178.21(16) . . . . ?
P007 C00E C00R C00Z -177.28(14) . . . . ?
P007 C00E C011 C00X 176.20(13) . . . . ?
P007 C00K C00T C00L -179.91(15) . . . . ?
P007 C00K C014 C6 -179.21(14) . . . . ?
C008 C00F C00V C00N -0.0(2) . . . . ?
C008 C00J C00W C00N -0.3(2) . . . . ?
C00C C00Q C00D C00M -0.2(2) . . . . ?
C00C C00U C00H C00M -0.6(2) . . . . ?
C00D C00M C00H C00U 0.8(3) . . . . ?
C00E C00R C00Z C01A 1.1(2) . . . . ?
C00E C011 C00X C01A 1.2(2) . . . . ?
C00F C00V C00N C00W -0.3(2) . . . . ?
C00G C00O C018 C012 -0.3(2) . . . . ?
C00G C00P C015 C012 -0.6(2) . . . . ?
C00J C00W C00N C00V 0.4(2) . . . . ?
C00K C00T C00L C017 -0.8(2) . . . . ?
C00K C014 C6 C017 -1.0(2) . . . . ?
C00L C017 C6 C014 0.6(2) . . . . ?
C00O C018 C012 C015 -1.1(2) . . . . ?
C00P C015 C012 C018 1.59(19) . . . . ?
C00R C00Z C01A C00X -1.4(2) . . . . ?
C00S C013 C00Y C016 -0.0(3) . . . . ?
C00S C019 C010 C016 -0.0(2) . . . . ?
C00Y C016 C010 C019 0.8(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 0.0004 1.0003 -0.1160 0.0389 0.0517
-0.9990 -0.0004 -1.0003 0.1160 -0.0389 -0.0517
0.0007 1.9996 -1.0002 0.0940 0.0908 0.0540
2.0004 -0.0002 -0.9999 -0.0420 -0.0360 0.1435
-0.0007 -1.9996 1.0002 -0.0940 -0.0908 -0.0540
-2.0004 0.0002 0.9999 0.0420 0.0360 -0.1435
-2.0005 2.0001 0.9998 0.0728 0.1647 -0.1029
1.0005 1.9996 -1.0001 0.0414 0.0918 0.1191
2.0005 -2.0001 -0.9998 -0.0728 -0.1647 0.1029
2.0003 1.9997 -1.0000 -0.0113 0.0928 0.1841
0.0009 -2.0002 -1.0001 0.0326 -0.1667 -0.0272
0.0009 -1.0003 -1.0001 0.0479 -0.1023 -0.0069
-0.9981 -2.0006 -2.0004 0.1485 -0.2057 -0.0789
1.0014 -0.0006 -2.0002 0.0739 -0.0749 0.0918
0.9982 0.0007 2.0005 -0.1793 0.0769 0.0383
4.4791 -4.4514 10.8289 -0.9901 0.1286 0.0566
-3.4162 4.9063 -11.6204 0.9912 -0.1283 0.0324
-0.9999 0.9999 -0.0002 0.0680 0.0634 -0.0448
-0.1737 7.9563 9.6362 -0.4789 0.8776 0.0218
-6.1144 4.5479 12.8099 -0.4193 0.7728 -0.4764
-0.7843 -1.7771 13.9367 -0.8686 0.4135 -0.2731
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_123
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_333
Au01 0.00000010(5) -0.00000011(3) 0.00000008(3) 0.00000019(3) -0.00000003(2)
0.00000016(3) -0.00000011(3) 0.00000017(3) -0.00000007(3) 0.00000014(4)
I002 -0.00000008(6) -0.00000003(4) -0.00000005(4) 0.00000010(3) 0.00000003(3)
-0.00000002(4) -0.00000001(4) -0.00000014(3) -0.00000006(4) -0.00000024(5)
I003 -0.00000046(7) -0.00000008(4) -0.00000016(5) 0.00000016(4) -0.00000007(3)
0.00000008(4) -0.00000014(5) 0.00000018(4) -0.00000011(4) 0.00000008(6)
I004 -0.00000024(8) -0.00000012(5) -0.00000003(5) 0.00000004(4) -0.00000004(3)
0.00000010(5) -0.00000009(5) 0.00000009(4) -0.00000007(4) 0.00000019(6)
I005 -0.00000001(7) -0.00000046(4) 0.00000016(5) 0.00000027(4) -0.00000029(3)
0.00000026(4) -0.00000081(5) 0.00000068(3) -0.00000039(4) 0.00000071(6)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_3333
Au01 -0.0000000039(7) 0.0000000032(3) -0.0000000026(4) -0.00000000109(18)
-0.00000000076(16) -0.0000000019(3) -0.00000000038(19) -0.00000000112(13)
-0.00000000033(16) -0.0000000006(3) -0.0000000005(3) 0.00000000090(18)
-0.00000000147(17) 0.0000000003(2) 0.0000000045(5)
I002 -0.000000007(3) 0.0000000030(14) -0.0000000039(17) -0.0000000001(10)
-0.0000000007(9) -0.0000000031(14) -0.0000000028(11) 0.0000000004(8)
0.0000000003(9) -0.0000000009(16) -0.0000000005(17) -0.0000000007(11)
0.0000000008(11) 0.0000000032(14) 0.000000003(3)
I003 0.000000016(4) 0.0000000013(17) 0.000000009(2) 0.0000000076(12)
0.0000000004(10) 0.0000000103(16) -0.0000000034(14) 0.0000000030(9)
0.0000000016(10) 0.0000000138(17) 0.000000028(3) 0.0000000083(14)
0.0000000107(11) 0.0000000103(14) 0.000000030(3)
I004 0.000000076(5) 0.000000010(2) 0.000000024(2) 0.0000000134(12)
0.0000000022(11) 0.0000000197(17) 0.0000000022(13) 0.0000000062(9)
0.0000000022(10) 0.0000000147(18) 0.000000017(2) 0.0000000040(13)
0.0000000079(11) 0.0000000037(13) 0.000000024(2)
I005 -0.000000001(3) -0.0000000052(14) -0.0000000001(18) 0.0000000008(10)
-0.0000000092(9) -0.0000000020(15) -0.0000000070(12) 0.0000000039(8)
-0.0000000065(10) 0.0000000015(18) 0.000000015(2) -0.0000000138(13)
0.0000000080(11) -0.0000000115(15) 0.000000008(3)
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
P006 O00A 0.020000 -0.000073 0.000353 0.000048
